Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QGP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1
2 InChIKey InChI 1.03 NYZFUZCCDOSQBG-AWEZNQCLSA-N
3 SMILES ACDLabs 12.01 c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O
4 SMILES CACTVS 3.385 N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.385 N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N